Effect of external electric field on the adsorption of ethylene oxide on pristine and Al-doped coronenes: A DFT study

Abstract

The adsorption interactions between ethylene oxide (EO) molecule and pristine and aluminum-doped coronene (Al-coronene) were studied in the presence and absence of perpendicular external electric fields (EFs) with strengths [Formula: see text], [Formula: see text] and [Formula: see text] a.u. using density functional theory (DFT) calculations. The geometry optimizations and adsorption calculations were carried out by employing 6-31[Formula: see text]G** basis set. The changes in geometric and electronic structures after the adsorption were investigated to characterize the sensitivity of pristine and Al-coronene toward EO molecules. For all the studied systems, adsorption energies ([Formula: see text], band gap energy ([Formula: see text], Mulliken charge transfer, molecular electrostatic potential (MEP) and density of electron state (DOS) were calculated and discussed. According to the obtained results, the high impact of the applied EFs on the adsorption characteristics of EO molecules on the pristine and Al-doped coronenes showed that applying EF is a good strategy for enhancing the EO adsorption capability of the pristine and Al-doped coronenes, improving the potential application of coronene-based sensors for detection of EO in trace amounts.